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- ChemComp-3BW: 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BW
NameName: 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide

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Chemical information

Composition
Formula: C19H20ClNO4S / Number of atoms: 46 / Formula weight: 393.884 / Formal charge: 0
Others

4u3b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U3B
History
Create componentJul 21, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 1, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc3ccc(Oc2ccc(SCC1(C(=O)NO)CCOCC1)cc2)cc3
CACTVS 3.385ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO

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InChI

InChI 1.03InChI=1S/C19H20ClNO4S/c20-14-1-3-15(4-2-14)25-16-5-7-17(8-6-16)26-13-19(18(22)21-23)9-11-24-12-10-19/h1-8,23H,9-13H2,(H,21,22)

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InChIKey

InChI 1.03PMNRYCFAWDUYAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits 1.9.24-[[4-(4-chloranylphenoxy)phenyl]sulfanylmethyl]-N-oxidanyl-oxane-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4u3b:
LpxC from A.Aaeolicus in complex with the MMP inhibitor 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]tetrahydropyran-4-carbohydroxamic acid - compound 2

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